3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione

C25H20ClNO6 — CID 118083515

IUPAC3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
SMILESCC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(Cl)nc5)c4CC3CC2CC1=O
InChIInChI=1S/C25H20ClNO6/c1-10(28)19-17(30)8-13-6-12-7-15-14(11-2-5-18(26)27-9-11)3-4-16(29)22(15)25(33)20(12)24(32)21(13)23(19)31/h2-5,9,12-13,21,29,31,33H,6-8H2,1H3
InChIKeySGXCKSCFXRCTDP-UHFFFAOYSA-N
MW465.89 g/mol
LogP4.13
Rot. Bonds2

About 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione

3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione (PubChem CID 118083515) has the molecular formula C25H20ClNO6 and a molecular weight of 465.89 g/mol. Its IUPAC name is 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione.

Molecular Properties

Compound Name3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
PubChem CID118083515
Molecular FormulaC25H20ClNO6
Molecular Weight465.89 g/mol
Exact Mass465.10
IUPAC Name3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
SMILESCC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(Cl)nc5)c4CC3CC2CC1=O
InChIInChI=1S/C25H20ClNO6/c1-10(28)19-17(30)8-13-6-12-7-15-14(11-2-5-18(26)27-9-11)3-4-16(29)22(15)25(33)20(12)24(32)21(13)23(19)31/h2-5,9,12-13,21,29,31,33H,6-8H2,1H3
InChIKeySGXCKSCFXRCTDP-UHFFFAOYSA-N
XLogP4.13
TPSA124.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083227
1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162544181
1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598
(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118952002
1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949837
3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083202
(4S,4aS,5aR,12aR)-7-(6-chloro-3-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 161407638
1,10,11-trihydroxy-7-[(2-methylbutylamino)methyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082225
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
(4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione
CID 122680531

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The IUPAC name of 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione (CID 118083515) is 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione.
What is the SMILES notation for 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The canonical SMILES for 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione is CC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(Cl)nc5)c4CC3CC2CC1=O.
What is the InChIKey of 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The InChIKey is SGXCKSCFXRCTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO6/c1-10(28)19-17(30)8-13-6-12-7-15-14(11-2-5-18(26)27-9-11)3-4-16(29)22(15)25(33)20(12)24(32)21(13)23(19)31/h2-5,9,12-13,21,29,31,33H,6-8H2,1H3.
What are the key properties of 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione has a molecular weight of 465.89 g/mol, XLogP of 4.13, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione is sourced from PubChem (CID 118083515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).